N-Acetylsulfapyridin (Predicted)

Basic Info

FADB-China IDP2139
Molecular NameN-Acetylsulfapyridin
Basis for prediction Sulfapyridine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7840
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8684
Similarity (based on MCS)0.8500
2D StructureNo image
SMILESCC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
CFM-ID 3.0 (Copy SMILES to the website's input box)URL Link
Update DateJul 30, 2019 14:16

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9444
Human Intestinal AbsorptionHIA+0.9863
Caco-2 PermeabilityCaco2+0.6561
P-glycoprotein SubstrateNon-substrate0.8342
P-glycoprotein InhibitorNon-inhibitor0.8886
Non-inhibitor0.8354
Renal Organic Cation TransporterNon-inhibitor0.9128
Distribution
Subcellular localizationMitochondria0.7099
Metabolism
CYP450 2C9 SubstrateNon-substrate0.5602
CYP450 2D6 SubstrateNon-substrate0.9050
CYP450 3A4 SubstrateNon-substrate0.7689
CYP450 1A2 InhibitorNon-inhibitor0.8593
CYP450 2C9 InhibitorInhibitor0.5677
CYP450 2D6 InhibitorNon-inhibitor0.8781
CYP450 2C19 InhibitorNon-inhibitor0.6175
CYP450 3A4 InhibitorNon-inhibitor0.6971
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.6443
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9796
Non-inhibitor0.8974
AMES ToxicityNon AMES toxic0.9392
CarcinogensNon-carcinogens0.8709
Fish ToxicityLow FHMT0.7468
Tetrahymena Pyriformis ToxicityHigh TPT0.5697
Honey Bee ToxicityLow HBT0.8686
BiodegradationNot ready biodegradable0.9762
Acute Oral ToxicityIII0.5486
Carcinogenicity (Three-class)Non-required0.4753

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.8708LogS
Caco-2 Permeability1.2038LogPapp, cm/s
Rat Acute Toxicity1.5317LD50, mol/kg
Fish Toxicity2.1454pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3381pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link